Kathrin Heikamp

Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets

Kathrin Heikamp, Jürgen Bajorath · Journal of Chemical Information and Modeling · 2011 · 84 citations

Engineering, Hit Identification, Similarity Measure +19

Prediction of Activity Cliffs Using Support Vector Machines

Kathrin Heikamp, Xiaoying Hu, Aixia Yan et al. · Journal of Chemical Information and Modeling · 2012 · 64 citations

Rock Slide, Engineering, Machine Learning +23

Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening

Kathrin Heikamp, Jürgen Bajorath · Journal of Chemical Information and Modeling · 2013 · 35 citations

Negative Training Examples, Machine Learning, Engineering +23

How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection

Kathrin Heikamp, Jürgen Bajorath · Journal of Chemical Information and Modeling · 2011 · 34 citations

Comparative Feature Selection, Engineering, Hit Identification +19

Do Medicinal Chemists Learn from Activity Cliffs? A Systematic Evaluation of Cliff Progression in Evolving Compound Data Sets

Dilyana Dimova, Kathrin Heikamp, Dagmar Stumpfe et al. · Journal of Medicinal Chemistry · 2013 · 30 citations

Pharmaceutical Science, Hit Identification, Potency Progression +19